1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

C35H42N4O2 — CID 59826247

About 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (PubChem CID 59826247) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• PubChem CID: 59826247
• Molecular Formula: C35H42N4O2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.33
• IUPAC Name: 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• SMILES: C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C35H42N4O2/c1-28(33-14-7-12-32-11-5-6-13-34(32)33)37-35(40)39(20-8-19-38-21-23-41-24-22-38)27-31-17-15-30(16-18-31)26-36-25-29-9-3-2-4-10-29/h2-7,9-18,28,36H,8,19-27H2,1H3,(H,37,40)/t28-/m0/s1
• InChIKey: WDTPPXLHHFAWFO-NDEPHWFRSA-N
• XLogP: 6.12
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (CID 59826247) is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

What is the SMILES notation for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The canonical SMILES for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The InChIKey is WDTPPXLHHFAWFO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-28(33-14-7-12-32-11-5-6-13-34(32)33)37-35(40)39(20-8-19-38-21-23-41-24-22-38)27-31-17-15-30(16-18-31)26-36-25-29-9-3-2-4-10-29/h2-7,9-18,28,36H,8,19-27H2,1H3,(H,37,40)/t28-/m0/s1.

What are the key properties of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea has a molecular weight of 550.75 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 59826247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).